(4E)-4-(anthracen-9-ylmethylidene)-2-(3-methylphenyl)-1,3-oxazol-5-one

C25H17NO2 — CID 20834647

IUPAC(4E)-4-(anthracen-9-ylmethylidene)-2-(3-methylphenyl)-1,3-oxazol-5-one
SMILESCc1cccc(C2=N/C(=C/c3c4ccccc4cc4ccccc34)C(=O)O2)c1
InChIInChI=1S/C25H17NO2/c1-16-7-6-10-19(13-16)24-26-23(25(27)28-24)15-22-20-11-4-2-8-17(20)14-18-9-3-5-12-21(18)22/h2-15H,1H3/b23-15+
InChIKeyQMHJZDCILPUMFN-HZHRSRAPSA-N
MW363.42 g/mol
LogP5.65
Rot. Bonds2

About (4E)-4-(anthracen-9-ylmethylidene)-2-(3-methylphenyl)-1,3-oxazol-5-one

(4E)-4-(anthracen-9-ylmethylidene)-2-(3-methylphenyl)-1,3-oxazol-5-one (PubChem CID 20834647) has the molecular formula C25H17NO2 and a molecular weight of 363.42 g/mol. Its IUPAC name is (4E)-4-(anthracen-9-ylmethylidene)-2-(3-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-(anthracen-9-ylmethylidene)-2-(3-methylphenyl)-1,3-oxazol-5-one
PubChem CID20834647
Molecular FormulaC25H17NO2
Molecular Weight363.42 g/mol
Exact Mass363.13
IUPAC Name(4E)-4-(anthracen-9-ylmethylidene)-2-(3-methylphenyl)-1,3-oxazol-5-one
SMILESCc1cccc(C2=N/C(=C/c3c4ccccc4cc4ccccc34)C(=O)O2)c1
InChIInChI=1S/C25H17NO2/c1-16-7-6-10-19(13-16)24-26-23(25(27)28-24)15-22-20-11-4-2-8-17(20)14-18-9-3-5-12-21(18)22/h2-15H,1H3/b23-15+
InChIKeyQMHJZDCILPUMFN-HZHRSRAPSA-N
XLogP5.65
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.42
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-(3-methylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 683749
4-(anthracen-9-ylmethylidene)-2-(4-chlorophenyl)-1,3-oxazol-5-one
CID 2838749
(4E)-4-[(4-ethylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 108936191
(4E)-2-(3-methylphenyl)-4-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 126189052
(4Z)-4-[(3-chlorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 2689805
(4Z)-4-butylidene-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 155424397
(4E)-4-[(3-fluorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 2203830
4-[(4-tert-butylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 3103920
2-(3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1218979
(4Z)-4-[(2,3-dichlorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 6050333
(4Z)-2-(3-methylphenyl)-4-pentylidene-1,3-oxazol-5-one
CID 155424413
4-(anthracen-9-ylmethylidene)-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 3538357

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(anthracen-9-ylmethylidene)-2-(3-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-(anthracen-9-ylmethylidene)-2-(3-methylphenyl)-1,3-oxazol-5-one (CID 20834647) is (4E)-4-(anthracen-9-ylmethylidene)-2-(3-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-(anthracen-9-ylmethylidene)-2-(3-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-(anthracen-9-ylmethylidene)-2-(3-methylphenyl)-1,3-oxazol-5-one is Cc1cccc(C2=N/C(=C/c3c4ccccc4cc4ccccc34)C(=O)O2)c1.
What is the InChIKey of (4E)-4-(anthracen-9-ylmethylidene)-2-(3-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is QMHJZDCILPUMFN-HZHRSRAPSA-N. The full InChI is InChI=1S/C25H17NO2/c1-16-7-6-10-19(13-16)24-26-23(25(27)28-24)15-22-20-11-4-2-8-17(20)14-18-9-3-5-12-21(18)22/h2-15H,1H3/b23-15+.
What are the key properties of (4E)-4-(anthracen-9-ylmethylidene)-2-(3-methylphenyl)-1,3-oxazol-5-one?
(4E)-4-(anthracen-9-ylmethylidene)-2-(3-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 363.42 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(anthracen-9-ylmethylidene)-2-(3-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 20834647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).